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61,005 resultsShowing papers similar to Mechanistic insights into PVC microplastic adsorption on montmorillonite: A first-principles approach toward pollution control
ClearExploring the molecular mechanisms of herbicide adsorption on microplastics: A quantum chemical approach
Researchers used quantum chemical calculations to model how herbicides—specifically phenoxyacetic acid compounds—adsorb onto polyethylene and polyvinyl chloride microplastic surfaces. PVC showed stronger herbicide binding than PE due to its chlorine groups enabling additional intermolecular interactions, suggesting PVC debris in agricultural soils may act as a reservoir that modifies herbicide bioavailability.
Coarse-Grained Simulations of the Nanoplastic Interactionwith Soil Organic Matter
Researchers used coarse-grained molecular simulations to investigate how nanoplastics interact with soil organic matter at the molecular level, finding that nanoplastic particle properties strongly influence their binding behavior and ecological risk in terrestrial ecosystems.
Nanoplastic in aqueous environments: The role of chemo-electric properties for nanoplastic-mineral interaction
Researchers studied how nanoplastics — plastic particles smaller than 1 micrometer — stick to common soil minerals underground, finding that simple electrical repulsion is less important than chemical bonding, metal ion bridging, and hydrogen bonds. Understanding these interactions is key to predicting how nanoplastics move through soil and contaminate groundwater.
Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments
Researchers used molecular dynamics simulations to study how pollutants attach to the surface of microscopic plastic particles in water at the atomic level. They found that the type of plastic material and the specific pollutant involved significantly influenced the strength and nature of the adsorption process. The study demonstrates that computer simulations can complement traditional lab experiments to better understand how microplastics interact with contaminants in aquatic environments.
Effect of PVC microplastics on pesticide sorption behavior in soil: Key roles of particle size and aging
Researchers studied how PVC microplastics of different sizes and aging states affect pesticide behavior in agricultural soil. They found that smaller and aged microplastics significantly enhanced pesticide adsorption and made it harder to release back into the soil, primarily through hydrogen bonding mechanisms. The study highlights the need to account for microplastic contamination when assessing how pesticides move through and persist in agricultural soils.
An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation
Using advanced computational methods, researchers studied how organic pollutants interact with PET microplastic particles at the atomic level. The study found that pollutants bind to PET surfaces mainly through weak intermolecular forces, and that the specific chemical structure of both the pollutant and the plastic surface determines how strongly they attach.
Deciphering amino acid adsorption on PVC surface: insights from molecular dynamics and PMF calculations
Molecular dynamics simulations were used to model how individual amino acids adsorb onto PVC plastic surfaces, providing atomic-level insight into how proteins and biological molecules interact with a ubiquitous plastic pollutant. Understanding these interactions is relevant to assessing how microplastics may alter the behavior of biomolecules once ingested by organisms, with implications for understanding the biological effects of plastic exposure.
Interaction between microplastics and humic acid and its effect on their properties as revealed by molecular dynamics simulations
Researchers used molecular dynamics simulations to study how microplastics interact with humic acid, a natural organic compound found in soil and water. They found that microplastics disrupted the hydrogen bonding and calcium coordination within humic acid, altering its structure and properties. The study suggests that when microplastics and humic acid combine in the environment, both materials behave differently than they would alone, which could affect pollutant transport in natural systems.
Mineral surface-specific nanoplastic adsorption: Insights from quartz crystal microbalance experiment and molecular modeling simulations
This study investigated how nanoplastics stick to mineral surfaces commonly found in soil and water — specifically quartz (SiO2) and alumina (Al2O3) — using both lab experiments and molecular computer simulations. The two minerals behaved oppositely: higher salt concentrations increased nanoplastic deposition on quartz but reduced it on alumina, explained by differences in hydrophobic versus hydrophilic surface interactions. Understanding these mineral-specific adsorption behaviors is important for predicting how nanoplastics move through soils and aquifers and whether they could reach drinking water sources.
Coarse-Grained Simulations of the Nanoplastic Interaction with Soil Organic Matter
Researchers used microsecond coarse-grained molecular dynamics simulations with the Martini 3 force field to investigate how nanoplastic polymers including polyethylene and poly(ethylene oxide) interact with humic substances representing soil organic matter, revealing molecular-level binding behaviors relevant to nanoplastic fate in terrestrial ecosystems.
Experimental and mathematical investigation of cotransport of clay and microplastics in saturated porous media
This study investigated how microplastics travel through underground soil and sand, finding that clay particles in the soil can actually help microplastics move farther by changing how they interact with soil surfaces. The research developed a mathematical model to predict this movement. Understanding how microplastics travel through soil is important because it affects whether they reach and contaminate groundwater used for drinking.
Effects of co-present mineral colloids on the transport of microplastics in porous media: The key role of hydrochemical and hydrodynamic conditions
Scientists studied how tiny plastic particles (microplastics) move through soil and sand when mixed with natural clay particles. They found that the combination of different clay types and water conditions can either help microplastics travel further underground or trap them in place. This research helps us better understand how microplastics might contaminate groundwater sources that provide our drinking water.
Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics
Researchers used molecular modeling to understand how nanoplastics interact with natural organic matter found in water environments. They found that the chemical properties of both the plastic surface and the organic molecules determined whether they clumped together or remained dispersed. The study provides new molecular-level insights into how nanoplastics behave and spread in natural water systems, which is important for predicting their environmental fate.
Theoretical Studies in Molecular Dynamics and DFT of the Interaction between Imidacloprid in Polyethylene and Polypropylene Surfaces
Researchers used computational chemistry to model how the pesticide imidacloprid interacts with polyethylene and polypropylene microplastic surfaces. They found that the pesticide can adsorb onto both types of plastic, with polypropylene showing stronger binding in certain conditions. The study suggests that microplastics in agricultural soils could act as carriers for pesticides, potentially altering how these chemicals spread through the environment.
Self-Consistent Field Modelling of Microplastic Particle Formation and Adsorption of Macromolecular Pollutants
Researchers applied a self-consistent field modeling approach to simulate microplastic particle formation and pollutant adsorption, finding that softer microplastic particles with broader interfacial layers adsorb greater amounts of polymer pollutants, with adsorption increasing as pollutant concentration in solution rises.
Different inhibitory mechanisms of flexible and rigid clay minerals on the transport of microplastics in marine porous media
Experiments showed that flexible montmorillonite clay formed tight coatings around microplastics that retarded their transport through marine porous media, while rigid kaolinite formed weaker attachments that were more easily disrupted by high salinity.
Adsorption of nonylphenol on coastal saline soil: Will microplastics play a great role?
Researchers examined how polyvinyl chloride, polyethylene, and polypropylene microplastics affect the adsorption of the endocrine-disrupting compound nonylphenol onto coastal saline soil, finding that smaller PVC microplastics (0.11 mm) at 10% addition enhanced soil adsorption capacity by 117%, indicating microplastics significantly alter contaminant behavior in coastal soils.
Interaction mechanism of triclosan on pristine microplastics
Researchers used computational chemistry to model how the antimicrobial chemical triclosan interacts with five common types of pristine microplastics at the molecular level. They found that triclosan attaches to all microplastic surfaces through physical adsorption rather than chemical bonding, with polyamide showing the strongest attraction. The study provides molecular-level evidence that microplastics can act as carriers for personal care product chemicals in water environments.
Adsorption mechanism of two pesticides on polyethylene and polypropylene microplastics: DFT calculations and particle size effects
Researchers studied how two common pesticides, carbofuran and carbendazim, adsorb onto polyethylene and polypropylene microplastics using both experiments and computational chemistry. They found that the type and size of microplastic particles significantly influenced how much pesticide was absorbed, with smaller particles binding more chemicals per unit weight. The study reveals that microplastics in agricultural environments can act as carriers for pesticides, potentially increasing their transport into waterways.
Unraveling PFAS-Microplastic Interactions : in-Depth Insights Gained Through Laboratory Experiments and Computational Modeling Approaches
This master's thesis investigates the interactions between PFAS chemicals and microplastics using laboratory experiments and computational modelling approaches, providing in-depth insights into adsorption dynamics and the co-transport potential of these two classes of environmental contaminants.
Quantitative Linking of Nanoscale Interactions to Continuum-Scale Nanoparticle and Microplastic Transport in Environmental Granular Media
Researchers successfully linked the atomic-scale forces between plastic nanoparticles and sand grains to predictions of how those particles move through soil and groundwater at larger scales. This advances the ability to model microplastic transport in the environment, which is important for assessing contamination of drinking water sources.
Polyvinyl chloride microplastics reduce Cd(II) adsorption and enhance desorption with soil-dependent mechanisms
The study investigated how polyvinyl chloride (PVC) microplastics affect cadmium adsorption and desorption in two different soil types. Researchers found that PVC reduced cadmium adsorption and promoted its release back into the soil, potentially increasing its bioavailability and environmental risk.
Heterogeneous aggregation of microplastics and mineral particles in aquatic environments: Effects of surface functional groups, pH, and electrolytes
Researchers studied how microplastics clump together with soil and rock minerals in water, finding that positively charged minerals bound to plastic particles nearly three times more effectively than clay minerals, and that low pH and calcium ions dramatically accelerated aggregation. Understanding these dynamics helps predict where microplastics will settle or stay suspended in rivers, lakes, and aquifers.
Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
Researchers used molecular simulations to investigate how nanoplastics interact with abiotic particles like titanium dioxide commonly found in the environment. Understanding nanoplastic aggregation with mineral particles helps predict how these tiny pollutants move and settle in soil and aquatic environments.